Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -586.063577 |
Energy at 298.15K | |
HF Energy | -585.745901 |
Nuclear repulsion energy | 81.161172 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1527 | 1484 | 519.12 | |||
2 | A' | 586 | 570 | 53.70 | |||
3 | A' | 334 | 325 | 23.46 |
A | B | C |
---|---|---|
2.59680 | 0.17301 | 0.16221 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.550 | -0.985 | 0.000 |
N2 | 0.000 | 1.041 | 0.000 |
O3 | 1.169 | 1.183 | 0.000 |
Cl1 | N2 | O3 | |
---|---|---|---|
Cl1 | 2.0992 | 2.7673 | N2 | 2.0992 | 1.1780 | O3 | 2.7673 | 1.1780 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | N2 | O3 | 112.137 |